ACCESSION: MSBNK-Eawag-EQ01094109
RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.06.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10941
CH$NAME: Difethialone
CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C31H23BrO2S
CH$EXACT_MASS: 538.0602
CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2
CH$LINK: CAS
104653-34-1
CH$LINK: CHEBI
81893
CH$LINK: PUBCHEM
CID:91771
CH$LINK: INCHIKEY
VSVAQRUUFVBBFS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82868
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min
MS$FOCUSED_ION: BASE_PEAK 541.0654
MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0gb9-4920000000-472578759f3bc3956fad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.85
65.0386 C5H5+ 1 65.0386 0.01
68.9793 C3HS+ 1 68.9793 -0.64
77.0387 C6H5+ 1 77.0386 0.99
78.0464 C6H6+ 1 78.0464 -0.23
89.0386 C7H5+ 1 89.0386 -0.17
90.0467 C7H6+ 1 90.0464 3.86
91.0543 C7H7+ 1 91.0542 0.35
95.0492 C6H7O+ 1 95.0491 0.7
102.0464 C8H6+ 1 102.0464 -0.07
108.0032 C6H4S+ 1 108.0028 3.47
109.0105 C6H5S+ 1 109.0106 -1.65
113.0387 C9H5+ 1 113.0386 1.05
115.0542 C9H7+ 1 115.0542 0.08
126.0464 C10H6+ 1 126.0464 0.21
127.0541 C10H7+ 1 127.0542 -0.68
128.0622 C10H8+ 1 128.0621 1.13
134.0186 C8H6S+ 1 134.0185 1.18
139.0541 C11H7+ 1 139.0542 -0.98
145.0649 C10H9O+ 1 145.0648 1.01
150.0464 C12H6+ 1 150.0464 0.27
151.0543 C12H7+ 1 151.0542 0.28
152.0621 C12H8+ 1 152.0621 0.29
153.0696 C12H9+ 1 153.0699 -1.79
163.0542 C13H7+ 1 163.0542 0.04
164.062 C13H8+ 1 164.0621 -0.41
165.0699 C13H9+ 1 165.0699 0.35
169.065 C12H9O+ 1 169.0648 1.09
176.0621 C14H8+ 1 176.0621 0.13
177.0701 C14H9+ 1 177.0699 1.26
178.0777 C14H10+ 1 178.0777 -0.11
189.0701 C15H9+ 1 189.0699 1.29
200.0619 C16H8+ 1 200.0621 -0.97
202.0781 C16H10+ 1 202.0777 1.85
213.0698 C17H9+ 1 213.0699 -0.31
226.078 C18H10+ 1 226.0777 1.25
237.07 C19H9+ 1 237.0699 0.46
239.0857 C19H11+ 1 239.0855 0.88
250.0784 C20H10+ 1 250.0777 2.99
252.0932 C20H12+ 1 252.0934 -0.51
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
63.0229 175306.3 167
65.0386 1045394.2 999
68.9793 171831.5 164
77.0387 181657.1 173
78.0464 77216.9 73
89.0386 269767.7 257
90.0467 37256.3 35
91.0543 458176.3 437
95.0492 190110.8 181
102.0464 210816.6 201
108.0032 39294.2 37
109.0105 132862.3 126
113.0387 51073.3 48
115.0542 550195.7 525
126.0464 147626.6 141
127.0541 70601.9 67
128.0622 199343.3 190
134.0186 25048 23
139.0541 297147 283
145.0649 21255.8 20
150.0464 369905.4 353
151.0543 174559.7 166
152.0621 687760.6 657
153.0696 42104.6 40
163.0542 515120.1 492
164.062 159499 152
165.0699 199477.2 190
169.065 326027.2 311
176.0621 724086.2 691
177.0701 134077 128
178.0777 168659.2 161
189.0701 122180 116
200.0619 73029.6 69
202.0781 52883.6 50
213.0698 109558.9 104
226.078 118829.9 113
237.07 365962.8 349
239.0857 348715.3 333
250.0784 236223.2 225
252.0932 403457.7 385
//
